cis-(1R,3R)-1-[(R)-methoxy-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trichloroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid

C25H23Cl3O6 — CID 22837143

About cis-(1R,3R)-1-[(R)-methoxy-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trichloroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid

cis-(1R,3R)-1-[(R)-methoxy-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trichloroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid (PubChem CID 22837143) has the molecular formula C25H23Cl3O6 and a molecular weight of 525.81 g/mol. Its IUPAC name is cis-(1R,3R)-1-[(R)-methoxy-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trichloroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3R)-1-[(R)-methoxy-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trichloroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid
• PubChem CID: 22837143
• Molecular Formula: C25H23Cl3O6
• Molecular Weight: 525.81 g/mol
• Exact Mass: 524.06
• IUPAC Name: cis-(1R,3R)-1-[(R)-methoxy-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trichloroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid
• SMILES: CO[C@H](c1cccc(Oc2ccccc2)c1)[C@@]1(C(=O)O)[C@H](C#CC(=O)OCC(Cl)(Cl)Cl)C1(C)C
• InChI: InChI=1S/C25H23Cl3O6/c1-23(2)19(12-13-20(29)33-15-24(26,27)28)25(23,22(30)31)21(32-3)16-8-7-11-18(14-16)34-17-9-5-4-6-10-17/h4-11,14,19,21H,15H2,1-3H3,(H,30,31)/t19-,21-,25-/m1/s1
• InChIKey: CFFWQETUKLCEOR-DZRGJMJISA-N
• XLogP: 5.81
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.81
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-1-[(R)-methoxy-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trichloroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1R,3R)-1-[(R)-methoxy-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trichloroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid (CID 22837143) is cis-(1R,3R)-1-[(R)-methoxy-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trichloroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3R)-1-[(R)-methoxy-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trichloroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3R)-1-[(R)-methoxy-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trichloroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid is CO[C@H](c1cccc(Oc2ccccc2)c1)[C@@]1(C(=O)O)[C@H](C#CC(=O)OCC(Cl)(Cl)Cl)C1(C)C.

What is the InChIKey of cis-(1R,3R)-1-[(R)-methoxy-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trichloroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid?

The InChIKey is CFFWQETUKLCEOR-DZRGJMJISA-N. The full InChI is InChI=1S/C25H23Cl3O6/c1-23(2)19(12-13-20(29)33-15-24(26,27)28)25(23,22(30)31)21(32-3)16-8-7-11-18(14-16)34-17-9-5-4-6-10-17/h4-11,14,19,21H,15H2,1-3H3,(H,30,31)/t19-,21-,25-/m1/s1.

What are the key properties of cis-(1R,3R)-1-[(R)-methoxy-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trichloroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid?

cis-(1R,3R)-1-[(R)-methoxy-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trichloroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid has a molecular weight of 525.81 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3R)-1-[(R)-methoxy-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trichloroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 22837143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).